6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-propylthieno[3,2-d]pyrimidine-2,4-dione

C25H19ClFN3O3S — CID 170772221

About 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-propylthieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-propylthieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 170772221) has the molecular formula C25H19ClFN3O3S and a molecular weight of 495.96 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-propylthieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-propylthieno[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 170772221
• Molecular Formula: C25H19ClFN3O3S
• Molecular Weight: 495.96 g/mol
• Exact Mass: 495.08
• IUPAC Name: 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-propylthieno[3,2-d]pyrimidine-2,4-dione
• SMILES: CCCn1c(=O)n(-c2cncc3ccccc23)c(=O)c2sc(-c3cc(OC)c(F)cc3Cl)cc21
• InChI: InChI=1S/C25H19ClFN3O3S/c1-3-8-29-19-11-22(16-9-21(33-2)18(27)10-17(16)26)34-23(19)24(31)30(25(29)32)20-13-28-12-14-6-4-5-7-15(14)20/h4-7,9-13H,3,8H2,1-2H3
• InChIKey: SKINEBOVORAHAO-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 66.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.96
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-propylthieno[3,2-d]pyrimidine-2,4-dione?

The IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-propylthieno[3,2-d]pyrimidine-2,4-dione (CID 170772221) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-propylthieno[3,2-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-propylthieno[3,2-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-propylthieno[3,2-d]pyrimidine-2,4-dione is CCCn1c(=O)n(-c2cncc3ccccc23)c(=O)c2sc(-c3cc(OC)c(F)cc3Cl)cc21.

What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-propylthieno[3,2-d]pyrimidine-2,4-dione?

The InChIKey is SKINEBOVORAHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3O3S/c1-3-8-29-19-11-22(16-9-21(33-2)18(27)10-17(16)26)34-23(19)24(31)30(25(29)32)20-13-28-12-14-6-4-5-7-15(14)20/h4-7,9-13H,3,8H2,1-2H3.

What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-propylthieno[3,2-d]pyrimidine-2,4-dione?

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-propylthieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 495.96 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-propylthieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170772221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).